1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea

C21H25ClN2O — CID 13325293

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC(C)(C)c1ccccc1)C(C)c1ccccc1Cl
InChIInChI=1S/C21H25ClN2O/c1-5-15-24(16(2)18-13-9-10-14-19(18)22)20(25)23-21(3,4)17-11-7-6-8-12-17/h5-14,16H,1,15H2,2-4H3,(H,23,25)
InChIKeyWKKFYSNEUCHIJH-UHFFFAOYSA-N
MW356.90 g/mol
LogP5.53
Rot. Bonds6

About 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea

1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea (PubChem CID 13325293) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea
PubChem CID13325293
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC(C)(C)c1ccccc1)C(C)c1ccccc1Cl
InChIInChI=1S/C21H25ClN2O/c1-5-15-24(16(2)18-13-9-10-14-19(18)22)20(25)23-21(3,4)17-11-7-6-8-12-17/h5-14,16H,1,15H2,2-4H3,(H,23,25)
InChIKeyWKKFYSNEUCHIJH-UHFFFAOYSA-N
XLogP5.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylbutan-2-yl)urea
CID 15589189
2-phenylpropan-2-ylcarbamic acid
CID 23445609
2-[bis(prop-2-enyl)carbamoylamino]-2-phenylpropanoic acid
CID 62489576
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
N-tert-butyl-2-[1-(2-chlorophenyl)ethyl-methylamino]acetamide
CID 84831983
N-tert-butyl-2-[[(1R)-1-(2-chlorophenyl)ethyl]-methylamino]acetamide
CID 8767576
3-tert-butyl-1-propan-2-yl-1-prop-2-enylurea
CID 115585835
(2R)-2-(2-chlorophenyl)-2-[[cyclopropyl(prop-2-enyl)carbamoyl]amino]acetic acid
CID 107316106
3-(2-chlorophenyl)sulfanyl-2-[(2-chlorophenyl)sulfanylmethyl]-2-methyl-N-(2-phenylpropan-2-yl)propanamide
CID 134120088
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-phenylpropan-2-ol
CID 81379444
N'-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-prop-2-enylbutanediamide
CID 3216333

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea (CID 13325293) is 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea is C=CCN(C(=O)NC(C)(C)c1ccccc1)C(C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea?
The InChIKey is WKKFYSNEUCHIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-5-15-24(16(2)18-13-9-10-14-19(18)22)20(25)23-21(3,4)17-11-7-6-8-12-17/h5-14,16H,1,15H2,2-4H3,(H,23,25).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea?
1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea has a molecular weight of 356.90 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-(2-phenylpropan-2-yl)-1-prop-2-enylurea is sourced from PubChem (CID 13325293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).